cyanomethyl 2-propylpentanoate

C10H17NO2 — CID 140799201

IUPACcyanomethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC#N
InChIInChI=1S/C10H17NO2/c1-3-5-9(6-4-2)10(12)13-8-7-11/h9H,3-6,8H2,1-2H3
InChIKeyZZTRVSQXZJWLQM-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.27
Rot. Bonds6

About cyanomethyl 2-propylpentanoate

cyanomethyl 2-propylpentanoate (PubChem CID 140799201) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is cyanomethyl 2-propylpentanoate.

Molecular Properties

Compound Namecyanomethyl 2-propylpentanoate
PubChem CID140799201
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namecyanomethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC#N
InChIInChI=1S/C10H17NO2/c1-3-5-9(6-4-2)10(12)13-8-7-11/h9H,3-6,8H2,1-2H3
InChIKeyZZTRVSQXZJWLQM-UHFFFAOYSA-N
XLogP2.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethene;ethyl 2-propylpentanoate
CID 160741230
2-propylpentanoyl 2-propylpentanoate
CID 10923624
3-oxo-4-propylheptanenitrile
CID 82984495
cyanomethyl 2-cyanopropanoate
CID 162130339
bis(cyanomethyl) 2-propan-2-ylpropanedioate
CID 130220065
2-cyanoethylcarbamoyl 2-propylpentanoate
CID 91552443
silyl 2-propylpentanoate
CID 123713518
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
ethyl 2-propyl-5-sulfanylidenehexanoate
CID 174809419
bis(cyanomethyl) 2-(2-oxopropyl)propanedioate
CID 130219861
3-oxo-2-propan-2-yl-4-propylheptanenitrile
CID 82984267
(2S)-2-amino-3-(2-propylpentanoyloxy)propanoic acid
CID 58732233

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-propylpentanoate?
The IUPAC name of cyanomethyl 2-propylpentanoate (CID 140799201) is cyanomethyl 2-propylpentanoate.
What is the SMILES notation for cyanomethyl 2-propylpentanoate?
The canonical SMILES for cyanomethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-propylpentanoate?
The InChIKey is ZZTRVSQXZJWLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-5-9(6-4-2)10(12)13-8-7-11/h9H,3-6,8H2,1-2H3.
What are the key properties of cyanomethyl 2-propylpentanoate?
cyanomethyl 2-propylpentanoate has a molecular weight of 183.25 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-propylpentanoate is sourced from PubChem (CID 140799201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).